Information card for entry 4023014

Structure parameters

• Chemical name: (3S,4S,E)-3-(methylthio)-3-nitro-4-styryl-4,5-dihydro-3H-pyrazole
• Formula: C12 H13 N3 O2 S
• Calculated formula: C12 H13 N3 O2 S
• Title of publication: Butadienic Building Blocks from 2-Nitrothiophene as Precursors of Nitrogen Heterocycles: Intriguing Dichotomic Behavior
• Authors of publication: Lara Bianchi; Gianluca Giorgi; Massimo Maccagno; Giovanni Petrillo; Valeria Rocca; Fernando Sancassan; Carlo Scapolla; Elda Severi; Cinzia Tavani
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9067 - 9073
• a: 6.0745 ± 0.0003 Å
• b: 10.601 ± 0.0005 Å
• c: 9.9223 ± 0.0005 Å
• α: 90°
• β: 104.882 ± 0.002°
• γ: 90°
• Cell volume: 617.52 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No